3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1,3-thiazol-2-yl)but-2-enamide

C16H22N4OS — CID 138666243

IUPAC3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1,3-thiazol-2-yl)but-2-enamide
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)Nc1nccs1)=C(C)C
InChIInChI=1S/C16H22N4OS/c1-10(2)12(14(21)19-15-18-8-9-22-15)11(3)13(17-5)20-16(4)6-7-16/h8-9,20H,5-7H2,1-4H3,(H,18,19,21)/b13-11-
InChIKeyWTRZRLIUISHDCZ-QBFSEMIESA-N
MW318.45 g/mol
LogP3.49
Rot. Bonds6

About 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1,3-thiazol-2-yl)but-2-enamide

3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1,3-thiazol-2-yl)but-2-enamide (PubChem CID 138666243) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1,3-thiazol-2-yl)but-2-enamide.

Molecular Properties

Compound Name3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1,3-thiazol-2-yl)but-2-enamide
PubChem CID138666243
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1,3-thiazol-2-yl)but-2-enamide
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)Nc1nccs1)=C(C)C
InChIInChI=1S/C16H22N4OS/c1-10(2)12(14(21)19-15-18-8-9-22-15)11(3)13(17-5)20-16(4)6-7-16/h8-9,20H,5-7H2,1-4H3,(H,18,19,21)/b13-11-
InChIKeyWTRZRLIUISHDCZ-QBFSEMIESA-N
XLogP3.49
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1,3-thiazol-2-yl)but-2-enamide?
The IUPAC name of 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1,3-thiazol-2-yl)but-2-enamide (CID 138666243) is 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1,3-thiazol-2-yl)but-2-enamide.
What is the SMILES notation for 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1,3-thiazol-2-yl)but-2-enamide?
The canonical SMILES for 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1,3-thiazol-2-yl)but-2-enamide is C=N/C(NC1(C)CC1)=C(\C)C(C(=O)Nc1nccs1)=C(C)C.
What is the InChIKey of 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1,3-thiazol-2-yl)but-2-enamide?
The InChIKey is WTRZRLIUISHDCZ-QBFSEMIESA-N. The full InChI is InChI=1S/C16H22N4OS/c1-10(2)12(14(21)19-15-18-8-9-22-15)11(3)13(17-5)20-16(4)6-7-16/h8-9,20H,5-7H2,1-4H3,(H,18,19,21)/b13-11-.
What are the key properties of 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1,3-thiazol-2-yl)but-2-enamide?
3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1,3-thiazol-2-yl)but-2-enamide has a molecular weight of 318.45 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1,3-thiazol-2-yl)but-2-enamide is sourced from PubChem (CID 138666243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).